<div class="csl-bib-body">
<div class="csl-entry">Cherneva, T., Todorova, M., Bakalska, R., Horkel, E., & Delchev, V. (2025). Excited-state proton transfer in the rare isoguanine-isocytosine base pair in water solution. <i>Journal of Molecular Modeling</i>, <i>31</i>(5), Article 130. https://doi.org/10.1007/s00894-025-06351-6</div>
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dc.identifier.issn
1610-2940
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/225134
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dc.description.abstract
With the current research, we aim to study the mechanism of the excites state proton transfer (ESPT) between the nucleobases isoguanine (iG) and isocytosine (iC) in their Watson-Crick model. Such research is proposed for the first time and it can partially reveal the question why the nature "has chosen" guanine and cytosine for pairing in the DNA duplex and not their analogs (isoforms). The UV irradiation of the water solution of equimolar mixture of iG and iC implies a tautomeric conversion between the nucleobases. In the research, the mechanism of the ESPT was followed and clarified for the first time. All this reflects to the photostability of the iG-iC base pair in water solution.
en
dc.language.iso
en
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dc.publisher
SPRINGER
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dc.relation.ispartof
Journal of Molecular Modeling
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dc.subject
Base pairs
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dc.subject
Conical intersection S 0/S 1
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dc.subject
Excited-state proton transfer
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dc.subject
Isocytosine
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dc.subject
Isoguanine
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dc.subject
TD DFT calculations
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dc.subject
UV irradiation
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dc.title
Excited-state proton transfer in the rare isoguanine-isocytosine base pair in water solution
